methyl(oxan-2-ylmethyl){[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase编号: 825826
• 分子式: C18H25N3O
• 平均质量: 299.4106
• 单一同位素质量: 299.19976244
• SMILES: n1(nccc1)Cc1cc(CN(CC2OCCCC2)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)Cn1cccn1)CC1CCCCO1
• InChI: InChI=1S/C18H25N3O/c1-20(15-18-8-2-3-11-22-18)13-16-6-4-7-17(12-16)14-21-10-5-9-19-21/h4-7,9-10,12,18H,2-3,8,11,13-15H2,1H3
• InChIKey: AUNWCZOBLPYJPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl(oxan-2-ylmethyl){[3-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC传统名: methyl(oxan-2-ylmethyl){[3-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• 别名: N-methyl-1-[3-(1H-pyrazol-1-ylmethyl)phenyl]-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.029840445
• LogD (pH = 7.4): 1.6996143
• Log P: 2.9301333
• 摩尔折射率: 100.9724 cm^3
• 极化性: 34.717964 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -2.23
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 6